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7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclobutanecarbonyl-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 340676
Molecular Formular: C25H26ClF3N2O4
Molecular Mass: 510.9331496
Monoisotopic Mass: 510.15331966
SMILES and InChIs

SMILES:
N1(C(=O)C2CCC2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
Canonical SMILES:
O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)C1CCC1
InChI:
InChI=1S/C25H26ClF3N2O4/c26-20-11-18(25(27,28)29)12-30-22(20)16-9-17-13-31(24(32)15-3-1-4-15)6-8-34-23(17)21(10-16)35-14-19-5-2-7-33-19/h9-12,15,19H,1-8,13-14H2
InChIKey:
ZZFUCCRCILCLOZ-UHFFFAOYSA-N

Cite this record

CBID:340676 http://www.chembase.cn/molecule-340676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclobutanecarbonyl-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclobutanecarbonyl-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyclobutylcarbonyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13912962 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.5948124  LogD (pH = 7.4) 4.5949183 
Log P 4.5949197  Molar Refractivity 123.47 cm3
Polarizability 48.362724 Å3 Polar Surface Area 60.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.12  LOG S -6.38 
Polar Surface Area 60.89 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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